Establishment of a linear correlation between the LUMO levels of fullerenes and the Hammett constants of substituents installed: An experimental and theoretical study

• LUMO levels of fulleropyrrolidines were determined by electrochemical study and DFT calculation.
• A linear correlation between the LUMO levels of fulleropyrrolidine and the Hammett constants of substituents installed were established.
• Allow to predicting and finely tuning the LUMO level of fullerene electron-acceptor.

The LUMO levels of series fulleropyrrolidines equipped with electron-withdrawing and electron-donating groups were determined by electrochemical study and DFT calculation. A linear correlation between the LUMO levels of fullerenes and the Hammett constants of substituents installed was established for the first time. This may allow to predicting and finely tuning the LUMO level of fullerene electron-acceptor.

A linear correlation between the LUMO levels of fulleropyrrolidine and the Hammett constants of substituents installed were established.Figure optionsDownload as PowerPoint slide